3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one

C15H21NO3S2 — CID 54583106

IUPAC3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one
SMILESCCCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO3S2/c1-3-4-10-16-14(17)9-11-20-15(16)12-5-7-13(8-6-12)21(2,18)19/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyATHPXLRNNFYYKT-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.85
Rot. Bonds5

About 3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one

3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one (PubChem CID 54583106) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one
PubChem CID54583106
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one
SMILESCCCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO3S2/c1-3-4-10-16-14(17)9-11-20-15(16)12-5-7-13(8-6-12)21(2,18)19/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyATHPXLRNNFYYKT-UHFFFAOYSA-N
XLogP2.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one?
The IUPAC name of 3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one (CID 54583106) is 3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one is CCCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one?
The InChIKey is ATHPXLRNNFYYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-3-4-10-16-14(17)9-11-20-15(16)12-5-7-13(8-6-12)21(2,18)19/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of 3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one?
3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one has a molecular weight of 327.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(4-methylsulfonylphenyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 54583106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).